USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.746 K(o=1.5,f=-3.2!) USER MOD Set 1.2: A 31 THR OG1 : rot -91:sc= 0.743 USER MOD Set 2.1: A 2 SER OG : rot 28:sc= 1.15 USER MOD Set 2.2: A 6 THR OG1 : rot -2:sc= 1.39 USER MOD Single : A 1 CYS N :NH3+ -154:sc= 0.143 (180deg=0.00262) USER MOD Single : A 3 ASN : amide:sc= 0.606 K(o=0.61,f=-5.6!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 65:sc= 1.22 USER MOD Single : A 14 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.27) USER MOD Single : A 17 HIS : no HD1:sc= -0.015 X(o=-0.015,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 1.3 (180deg=1.21) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 21 THR OG1 : rot 60:sc= 1.24 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -74:sc= 1.21 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 17.755 22.485 14.644 1.00 0.00 N ATOM 2 CA CYS A 1 18.167 21.098 14.939 1.00 0.00 C ATOM 3 C CYS A 1 16.934 20.193 14.828 1.00 0.00 C ATOM 4 O CYS A 1 15.856 20.675 15.171 1.00 0.00 O ATOM 5 CB CYS A 1 18.860 21.007 16.305 1.00 0.00 C ATOM 6 SG CYS A 1 17.860 21.592 17.694 1.00 0.00 S ATOM 0 H1 CYS A 1 18.571 23.020 14.284 1.00 0.00 H new ATOM 0 H2 CYS A 1 17.001 22.478 13.927 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.402 22.935 15.513 1.00 0.00 H new ATOM 0 HA CYS A 1 18.907 20.758 14.215 1.00 0.00 H new ATOM 0 HB2 CYS A 1 19.141 19.970 16.487 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.783 21.586 16.269 1.00 0.00 H new ATOM 11 N SER A 2 17.077 18.953 14.335 1.00 0.00 N ATOM 12 CA SER A 2 15.995 17.986 14.123 1.00 0.00 C ATOM 13 C SER A 2 15.248 17.564 15.400 1.00 0.00 C ATOM 14 O SER A 2 14.047 17.312 15.352 1.00 0.00 O ATOM 15 CB SER A 2 16.548 16.786 13.325 1.00 0.00 C ATOM 16 OG SER A 2 17.819 16.393 13.816 1.00 0.00 O ATOM 0 H SER A 2 17.988 18.584 14.063 1.00 0.00 H new ATOM 0 HA SER A 2 15.219 18.484 13.542 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.853 15.949 13.392 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.627 17.051 12.271 1.00 0.00 H new ATOM 0 HG SER A 2 17.889 16.626 14.765 1.00 0.00 H new ATOM 22 N ASN A 3 15.942 17.395 16.536 1.00 0.00 N ATOM 23 CA ASN A 3 15.372 16.947 17.816 1.00 0.00 C ATOM 24 C ASN A 3 16.309 17.376 18.967 1.00 0.00 C ATOM 25 O ASN A 3 17.400 17.899 18.743 1.00 0.00 O ATOM 26 CB ASN A 3 15.037 15.431 17.825 1.00 0.00 C ATOM 27 CG ASN A 3 16.249 14.532 17.706 1.00 0.00 C ATOM 28 OD1 ASN A 3 17.112 14.509 18.571 1.00 0.00 O ATOM 29 ND2 ASN A 3 16.319 13.728 16.675 1.00 0.00 N ATOM 0 H ASN A 3 16.945 17.572 16.591 1.00 0.00 H new ATOM 0 HA ASN A 3 14.409 17.435 17.964 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.509 15.192 18.748 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.355 15.215 17.002 1.00 0.00 H new ATOM 0 HD21 ASN A 3 17.098 13.076 16.589 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.594 13.754 15.958 1.00 0.00 H new ATOM 36 N LEU A 4 15.887 17.212 20.222 1.00 0.00 N ATOM 37 CA LEU A 4 16.696 17.593 21.385 1.00 0.00 C ATOM 38 C LEU A 4 18.058 16.883 21.417 1.00 0.00 C ATOM 39 O LEU A 4 19.070 17.552 21.620 1.00 0.00 O ATOM 40 CB LEU A 4 15.870 17.408 22.696 1.00 0.00 C ATOM 41 CG LEU A 4 14.629 18.335 22.775 1.00 0.00 C ATOM 42 CD1 LEU A 4 13.785 17.961 23.994 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.006 19.816 22.894 1.00 0.00 C ATOM 0 H LEU A 4 14.979 16.813 20.462 1.00 0.00 H new ATOM 0 HA LEU A 4 16.941 18.652 21.299 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.545 16.370 22.769 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.514 17.601 23.554 1.00 0.00 H new ATOM 0 HG LEU A 4 14.073 18.196 21.848 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.914 18.614 24.047 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.458 16.925 23.906 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.381 18.077 24.899 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.100 20.419 22.946 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.596 19.970 23.797 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.591 20.114 22.024 1.00 0.00 H new ATOM 55 N SER A 5 18.109 15.562 21.226 1.00 0.00 N ATOM 56 CA SER A 5 19.355 14.793 21.235 1.00 0.00 C ATOM 57 C SER A 5 20.279 15.245 20.111 1.00 0.00 C ATOM 58 O SER A 5 21.479 15.372 20.357 1.00 0.00 O ATOM 59 CB SER A 5 19.066 13.283 21.152 1.00 0.00 C ATOM 60 OG SER A 5 18.269 12.846 22.239 1.00 0.00 O ATOM 0 H SER A 5 17.280 14.992 21.059 1.00 0.00 H new ATOM 0 HA SER A 5 19.866 14.981 22.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.558 13.060 20.214 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.006 12.732 21.144 1.00 0.00 H new ATOM 0 HG SER A 5 18.102 11.884 22.156 1.00 0.00 H new ATOM 66 N THR A 6 19.785 15.522 18.898 1.00 0.00 N ATOM 67 CA THR A 6 20.648 16.037 17.819 1.00 0.00 C ATOM 68 C THR A 6 21.109 17.461 18.152 1.00 0.00 C ATOM 69 O THR A 6 22.251 17.801 17.794 1.00 0.00 O ATOM 70 CB THR A 6 20.032 15.959 16.413 1.00 0.00 C ATOM 71 OG1 THR A 6 18.810 16.670 16.332 1.00 0.00 O ATOM 72 CG2 THR A 6 19.787 14.497 16.003 1.00 0.00 C ATOM 0 H THR A 6 18.806 15.402 18.637 1.00 0.00 H new ATOM 0 HA THR A 6 21.510 15.372 17.776 1.00 0.00 H new ATOM 0 HB THR A 6 20.749 16.418 15.732 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.587 17.039 17.212 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.351 14.467 15.005 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.733 13.956 16.002 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.103 14.030 16.712 1.00 0.00 H new ATOM 80 N CYS A 7 20.314 18.253 18.876 1.00 0.00 N ATOM 81 CA CYS A 7 20.696 19.597 19.301 1.00 0.00 C ATOM 82 C CYS A 7 21.863 19.463 20.276 1.00 0.00 C ATOM 83 O CYS A 7 22.832 20.208 20.182 1.00 0.00 O ATOM 84 CB CYS A 7 19.482 20.321 19.930 1.00 0.00 C ATOM 85 SG CYS A 7 19.182 21.944 19.199 1.00 0.00 S ATOM 0 H CYS A 7 19.382 17.976 19.184 1.00 0.00 H new ATOM 0 HA CYS A 7 21.013 20.204 18.453 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.593 19.703 19.809 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.647 20.435 21.001 1.00 0.00 H new ATOM 90 N VAL A 8 21.814 18.448 21.169 1.00 0.00 N ATOM 91 CA VAL A 8 22.889 18.179 22.145 1.00 0.00 C ATOM 92 C VAL A 8 24.109 17.769 21.329 1.00 0.00 C ATOM 93 O VAL A 8 25.165 18.305 21.625 1.00 0.00 O ATOM 94 CB VAL A 8 22.431 17.095 23.192 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.601 16.500 23.986 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.465 17.728 24.213 1.00 0.00 C ATOM 0 H VAL A 8 21.031 17.797 21.231 1.00 0.00 H new ATOM 0 HA VAL A 8 23.135 19.055 22.746 1.00 0.00 H new ATOM 0 HB VAL A 8 21.954 16.301 22.617 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.223 15.760 24.691 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.301 16.023 23.300 1.00 0.00 H new ATOM 0 HG13 VAL A 8 24.111 17.294 24.532 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.152 16.973 24.934 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.969 18.542 24.735 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.590 18.118 23.693 1.00 0.00 H new ATOM 106 N LEU A 9 23.986 16.895 20.349 1.00 0.00 N ATOM 107 CA LEU A 9 25.124 16.417 19.537 1.00 0.00 C ATOM 108 C LEU A 9 25.759 17.647 18.873 1.00 0.00 C ATOM 109 O LEU A 9 26.982 17.726 18.793 1.00 0.00 O ATOM 110 CB LEU A 9 24.652 15.345 18.546 1.00 0.00 C ATOM 111 CG LEU A 9 25.736 14.858 17.558 1.00 0.00 C ATOM 112 CD1 LEU A 9 26.882 14.143 18.270 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.117 13.894 16.545 1.00 0.00 C ATOM 0 H LEU A 9 23.092 16.484 20.080 1.00 0.00 H new ATOM 0 HA LEU A 9 25.886 15.928 20.144 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.280 14.488 19.108 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.812 15.741 17.976 1.00 0.00 H new ATOM 0 HG LEU A 9 26.137 15.740 17.059 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.620 13.818 17.536 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.351 14.825 18.980 1.00 0.00 H new ATOM 0 HD13 LEU A 9 26.494 13.275 18.803 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.885 13.553 15.851 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.696 13.036 17.069 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.328 14.404 15.992 1.00 0.00 H new ATOM 125 N GLY A 10 24.940 18.601 18.413 1.00 0.00 N ATOM 126 CA GLY A 10 25.392 19.838 17.766 1.00 0.00 C ATOM 127 C GLY A 10 26.184 20.680 18.765 1.00 0.00 C ATOM 128 O GLY A 10 27.285 21.084 18.423 1.00 0.00 O ATOM 0 H GLY A 10 23.925 18.533 18.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 26.013 19.602 16.901 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.535 20.402 17.399 1.00 0.00 H new ATOM 132 N LYS A 11 25.676 20.871 19.996 1.00 0.00 N ATOM 133 CA LYS A 11 26.365 21.616 21.074 1.00 0.00 C ATOM 134 C LYS A 11 27.661 20.907 21.477 1.00 0.00 C ATOM 135 O LYS A 11 28.675 21.577 21.611 1.00 0.00 O ATOM 136 CB LYS A 11 25.429 21.804 22.278 1.00 0.00 C ATOM 137 CG LYS A 11 24.371 22.882 22.003 1.00 0.00 C ATOM 138 CD LYS A 11 23.408 22.979 23.195 1.00 0.00 C ATOM 139 CE LYS A 11 22.438 24.151 23.016 1.00 0.00 C ATOM 140 NZ LYS A 11 21.448 24.162 24.119 1.00 0.00 N ATOM 0 H LYS A 11 24.765 20.509 20.277 1.00 0.00 H new ATOM 0 HA LYS A 11 26.632 22.605 20.701 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.937 20.859 22.509 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.014 22.081 23.155 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.854 23.844 21.834 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.818 22.639 21.095 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.848 22.049 23.293 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.975 23.108 24.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.989 25.091 23.002 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.926 24.067 22.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.794 24.960 23.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.912 23.271 24.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.942 24.263 25.028 1.00 0.00 H new ATOM 154 N LEU A 12 27.668 19.570 21.614 1.00 0.00 N ATOM 155 CA LEU A 12 28.869 18.778 21.940 1.00 0.00 C ATOM 156 C LEU A 12 29.907 18.962 20.815 1.00 0.00 C ATOM 157 O LEU A 12 31.073 19.198 21.095 1.00 0.00 O ATOM 158 CB LEU A 12 28.507 17.308 22.117 1.00 0.00 C ATOM 159 CG LEU A 12 27.725 16.976 23.393 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.284 15.510 23.354 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.562 17.178 24.659 1.00 0.00 C ATOM 0 H LEU A 12 26.829 19.001 21.500 1.00 0.00 H new ATOM 0 HA LEU A 12 29.296 19.125 22.881 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.919 16.989 21.257 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.425 16.721 22.110 1.00 0.00 H new ATOM 0 HG LEU A 12 26.871 17.652 23.427 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.728 15.273 24.261 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.648 15.344 22.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.162 14.868 23.289 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.963 16.930 25.535 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.438 16.530 24.623 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.882 18.218 24.722 1.00 0.00 H new ATOM 173 N SER A 13 29.444 18.943 19.546 1.00 0.00 N ATOM 174 CA SER A 13 30.302 19.162 18.379 1.00 0.00 C ATOM 175 C SER A 13 30.834 20.598 18.396 1.00 0.00 C ATOM 176 O SER A 13 32.001 20.776 18.055 1.00 0.00 O ATOM 177 CB SER A 13 29.559 18.928 17.071 1.00 0.00 C ATOM 178 OG SER A 13 29.045 17.604 17.000 1.00 0.00 O ATOM 0 H SER A 13 28.466 18.775 19.311 1.00 0.00 H new ATOM 0 HA SER A 13 31.122 18.446 18.437 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.741 19.643 16.981 1.00 0.00 H new ATOM 0 HB3 SER A 13 30.231 19.105 16.231 1.00 0.00 H new ATOM 0 HG SER A 13 28.371 17.477 17.700 1.00 0.00 H new ATOM 184 N GLN A 14 30.062 21.589 18.900 1.00 0.00 N ATOM 185 CA GLN A 14 30.509 22.977 19.049 1.00 0.00 C ATOM 186 C GLN A 14 31.518 23.110 20.205 1.00 0.00 C ATOM 187 O GLN A 14 32.489 23.825 20.019 1.00 0.00 O ATOM 188 CB GLN A 14 29.283 23.894 19.262 1.00 0.00 C ATOM 189 CG GLN A 14 29.570 25.343 18.857 1.00 0.00 C ATOM 190 CD GLN A 14 29.784 25.481 17.352 1.00 0.00 C ATOM 191 OE1 GLN A 14 30.909 25.584 16.899 1.00 0.00 O ATOM 192 NE2 GLN A 14 28.738 25.504 16.546 1.00 0.00 N ATOM 0 H GLN A 14 29.104 21.437 19.215 1.00 0.00 H new ATOM 0 HA GLN A 14 31.022 23.286 18.138 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.442 23.515 18.681 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.985 23.863 20.310 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.739 25.978 19.165 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.455 25.699 19.384 1.00 0.00 H new ATOM 0 HE21 GLN A 14 27.797 25.417 16.929 1.00 0.00 H new ATOM 0 HE22 GLN A 14 28.871 25.608 15.540 1.00 0.00 H new ATOM 201 N GLU A 15 31.369 22.407 21.345 1.00 0.00 N ATOM 202 CA GLU A 15 32.379 22.455 22.446 1.00 0.00 C ATOM 203 C GLU A 15 33.688 21.861 21.896 1.00 0.00 C ATOM 204 O GLU A 15 34.771 22.404 22.105 1.00 0.00 O ATOM 205 CB GLU A 15 31.902 21.699 23.693 1.00 0.00 C ATOM 206 CG GLU A 15 30.808 22.410 24.501 1.00 0.00 C ATOM 207 CD GLU A 15 31.285 23.708 25.172 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.869 23.648 26.282 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.076 24.789 24.570 1.00 0.00 O ATOM 0 H GLU A 15 30.571 21.802 21.536 1.00 0.00 H new ATOM 0 HA GLU A 15 32.533 23.486 22.764 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.530 20.721 23.387 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.759 21.524 24.344 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.971 22.638 23.841 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.434 21.731 25.267 1.00 0.00 H new ATOM 216 N LEU A 16 33.604 20.795 21.072 1.00 0.00 N ATOM 217 CA LEU A 16 34.757 20.141 20.417 1.00 0.00 C ATOM 218 C LEU A 16 35.368 21.134 19.395 1.00 0.00 C ATOM 219 O LEU A 16 36.574 21.305 19.419 1.00 0.00 O ATOM 220 CB LEU A 16 34.323 18.835 19.744 1.00 0.00 C ATOM 221 CG LEU A 16 34.425 17.612 20.679 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.561 16.458 20.143 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.874 17.105 20.765 1.00 0.00 C ATOM 0 H LEU A 16 32.714 20.356 20.839 1.00 0.00 H new ATOM 0 HA LEU A 16 35.513 19.881 21.158 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.294 18.936 19.397 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.941 18.664 18.863 1.00 0.00 H new ATOM 0 HG LEU A 16 34.080 17.927 21.664 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.642 15.601 20.812 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.520 16.778 20.088 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.907 16.176 19.149 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.919 16.243 21.430 1.00 0.00 H new ATOM 0 HD22 LEU A 16 36.218 16.816 19.772 1.00 0.00 H new ATOM 0 HD23 LEU A 16 36.514 17.897 21.154 1.00 0.00 H new ATOM 235 N HIS A 17 34.543 21.861 18.629 1.00 0.00 N ATOM 236 CA HIS A 17 34.963 22.872 17.648 1.00 0.00 C ATOM 237 C HIS A 17 35.696 24.025 18.400 1.00 0.00 C ATOM 238 O HIS A 17 36.717 24.513 17.909 1.00 0.00 O ATOM 239 CB HIS A 17 33.704 23.386 16.930 1.00 0.00 C ATOM 240 CG HIS A 17 33.887 24.126 15.638 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.516 25.331 15.454 1.00 0.00 N ATOM 242 CD2 HIS A 17 33.301 23.778 14.456 1.00 0.00 C ATOM 243 CE1 HIS A 17 34.287 25.729 14.197 1.00 0.00 C ATOM 244 NE2 HIS A 17 33.546 24.812 13.554 1.00 0.00 N ATOM 0 H HIS A 17 33.529 21.758 18.677 1.00 0.00 H new ATOM 0 HA HIS A 17 35.649 22.455 16.910 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.056 22.531 16.737 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.170 24.041 17.618 1.00 0.00 H new ATOM 0 HD2 HIS A 17 32.750 22.871 14.257 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.645 26.651 13.764 1.00 0.00 H new ATOM 0 HE2 HIS A 17 33.223 24.863 12.588 1.00 0.00 H new ATOM 252 N LYS A 18 35.233 24.436 19.601 1.00 0.00 N ATOM 253 CA LYS A 18 35.873 25.473 20.435 1.00 0.00 C ATOM 254 C LYS A 18 37.241 24.937 20.876 1.00 0.00 C ATOM 255 O LYS A 18 38.234 25.629 20.706 1.00 0.00 O ATOM 256 CB LYS A 18 35.009 25.834 21.655 1.00 0.00 C ATOM 257 CG LYS A 18 33.747 26.665 21.352 1.00 0.00 C ATOM 258 CD LYS A 18 32.890 26.779 22.625 1.00 0.00 C ATOM 259 CE LYS A 18 31.491 27.345 22.357 1.00 0.00 C ATOM 260 NZ LYS A 18 30.630 27.254 23.564 1.00 0.00 N ATOM 0 H LYS A 18 34.389 24.049 20.024 1.00 0.00 H new ATOM 0 HA LYS A 18 35.989 26.389 19.856 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.705 24.911 22.149 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.625 26.387 22.364 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.028 27.658 21.000 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.172 26.195 20.554 1.00 0.00 H new ATOM 0 HD2 LYS A 18 32.796 25.794 23.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.402 27.417 23.345 1.00 0.00 H new ATOM 0 HE2 LYS A 18 31.572 28.386 22.043 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.027 26.799 21.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.632 27.197 23.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.882 26.404 24.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.772 28.097 24.156 1.00 0.00 H new ATOM 274 N LEU A 19 37.303 23.695 21.380 1.00 0.00 N ATOM 275 CA LEU A 19 38.560 23.071 21.776 1.00 0.00 C ATOM 276 C LEU A 19 39.507 22.945 20.571 1.00 0.00 C ATOM 277 O LEU A 19 40.688 23.235 20.709 1.00 0.00 O ATOM 278 CB LEU A 19 38.293 21.733 22.501 1.00 0.00 C ATOM 279 CG LEU A 19 39.528 21.152 23.215 1.00 0.00 C ATOM 280 CD1 LEU A 19 40.085 22.084 24.296 1.00 0.00 C ATOM 281 CD2 LEU A 19 39.141 19.838 23.891 1.00 0.00 C ATOM 0 H LEU A 19 36.484 23.104 21.521 1.00 0.00 H new ATOM 0 HA LEU A 19 39.074 23.709 22.495 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.498 21.880 23.233 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.929 21.005 21.776 1.00 0.00 H new ATOM 0 HG LEU A 19 40.296 21.013 22.454 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.954 21.621 24.764 1.00 0.00 H new ATOM 0 HD12 LEU A 19 40.378 23.031 23.844 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.320 22.264 25.051 1.00 0.00 H new ATOM 0 HD21 LEU A 19 40.010 19.420 24.399 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.350 20.022 24.618 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.786 19.133 23.139 1.00 0.00 H new ATOM 293 N GLN A 20 39.001 22.609 19.377 1.00 0.00 N ATOM 294 CA GLN A 20 39.777 22.519 18.135 1.00 0.00 C ATOM 295 C GLN A 20 40.285 23.911 17.724 1.00 0.00 C ATOM 296 O GLN A 20 41.333 24.017 17.102 1.00 0.00 O ATOM 297 CB GLN A 20 38.961 21.864 17.005 1.00 0.00 C ATOM 298 CG GLN A 20 38.880 20.336 17.165 1.00 0.00 C ATOM 299 CD GLN A 20 38.197 19.653 15.977 1.00 0.00 C ATOM 300 OE1 GLN A 20 37.376 20.229 15.276 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.543 18.413 15.689 1.00 0.00 N ATOM 0 H GLN A 20 38.014 22.387 19.246 1.00 0.00 H new ATOM 0 HA GLN A 20 40.639 21.878 18.318 1.00 0.00 H new ATOM 0 HB2 GLN A 20 37.954 22.282 16.996 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.415 22.104 16.044 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.886 19.933 17.281 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.334 20.099 18.078 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.227 17.927 16.269 1.00 0.00 H new ATOM 0 HE22 GLN A 20 38.127 17.941 14.886 1.00 0.00 H new ATOM 310 N THR A 21 39.578 24.988 18.103 1.00 0.00 N ATOM 311 CA THR A 21 39.998 26.374 17.827 1.00 0.00 C ATOM 312 C THR A 21 41.234 26.639 18.698 1.00 0.00 C ATOM 313 O THR A 21 42.259 27.080 18.188 1.00 0.00 O ATOM 314 CB THR A 21 38.874 27.383 18.104 1.00 0.00 C ATOM 315 OG1 THR A 21 37.695 27.033 17.406 1.00 0.00 O ATOM 316 CG2 THR A 21 39.247 28.795 17.654 1.00 0.00 C ATOM 0 H THR A 21 38.696 24.923 18.611 1.00 0.00 H new ATOM 0 HA THR A 21 40.237 26.499 16.771 1.00 0.00 H new ATOM 0 HB THR A 21 38.716 27.361 19.182 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.402 26.141 17.686 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.423 29.475 17.869 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.138 29.124 18.189 1.00 0.00 H new ATOM 0 HG23 THR A 21 39.447 28.795 16.582 1.00 0.00 H new ATOM 324 N TYR A 22 41.178 26.298 20.003 1.00 0.00 N ATOM 325 CA TYR A 22 42.312 26.447 20.910 1.00 0.00 C ATOM 326 C TYR A 22 43.481 25.521 20.489 1.00 0.00 C ATOM 327 O TYR A 22 44.649 25.902 20.611 1.00 0.00 O ATOM 328 CB TYR A 22 41.875 26.175 22.353 1.00 0.00 C ATOM 329 CG TYR A 22 40.967 27.238 22.957 1.00 0.00 C ATOM 330 CD1 TYR A 22 41.482 28.526 23.207 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.621 26.949 23.264 1.00 0.00 C ATOM 332 CE1 TYR A 22 40.652 29.527 23.750 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.788 27.949 23.795 1.00 0.00 C ATOM 334 CZ TYR A 22 39.297 29.241 24.036 1.00 0.00 C ATOM 335 OH TYR A 22 38.471 30.201 24.533 1.00 0.00 O ATOM 0 H TYR A 22 40.344 25.914 20.446 1.00 0.00 H new ATOM 0 HA TYR A 22 42.672 27.474 20.853 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.359 25.215 22.387 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.765 26.081 22.976 1.00 0.00 H new ATOM 0 HD1 TYR A 22 42.515 28.746 22.982 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.230 25.957 23.091 1.00 0.00 H new ATOM 0 HE1 TYR A 22 41.050 30.511 23.947 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.755 27.727 24.019 1.00 0.00 H new ATOM 0 HH TYR A 22 37.576 29.825 24.667 1.00 0.00 H new ATOM 345 N LEU A 23 43.183 24.333 19.930 1.00 0.00 N ATOM 346 CA LEU A 23 44.169 23.373 19.416 1.00 0.00 C ATOM 347 C LEU A 23 44.925 24.021 18.242 1.00 0.00 C ATOM 348 O LEU A 23 46.151 23.928 18.214 1.00 0.00 O ATOM 349 CB LEU A 23 43.424 22.092 18.970 1.00 0.00 C ATOM 350 CG LEU A 23 44.279 21.019 18.280 1.00 0.00 C ATOM 351 CD1 LEU A 23 45.171 20.281 19.273 1.00 0.00 C ATOM 352 CD2 LEU A 23 43.359 20.006 17.598 1.00 0.00 C ATOM 0 H LEU A 23 42.222 24.009 19.822 1.00 0.00 H new ATOM 0 HA LEU A 23 44.894 23.103 20.184 1.00 0.00 H new ATOM 0 HB2 LEU A 23 42.955 21.645 19.846 1.00 0.00 H new ATOM 0 HB3 LEU A 23 42.622 22.381 18.291 1.00 0.00 H new ATOM 0 HG LEU A 23 44.918 21.518 17.551 1.00 0.00 H new ATOM 0 HD11 LEU A 23 45.760 19.531 18.745 1.00 0.00 H new ATOM 0 HD12 LEU A 23 45.840 20.991 19.759 1.00 0.00 H new ATOM 0 HD13 LEU A 23 44.552 19.793 20.026 1.00 0.00 H new ATOM 0 HD21 LEU A 23 43.961 19.242 17.106 1.00 0.00 H new ATOM 0 HD22 LEU A 23 42.717 19.538 18.344 1.00 0.00 H new ATOM 0 HD23 LEU A 23 42.743 20.515 16.857 1.00 0.00 H new ATOM 364 N ALA A 24 44.226 24.723 17.315 1.00 0.00 N ATOM 365 CA ALA A 24 44.858 25.416 16.202 1.00 0.00 C ATOM 366 C ALA A 24 45.828 26.484 16.735 1.00 0.00 C ATOM 367 O ALA A 24 46.986 26.525 16.312 1.00 0.00 O ATOM 368 CB ALA A 24 43.766 26.011 15.313 1.00 0.00 C ATOM 0 H ALA A 24 43.210 24.815 17.332 1.00 0.00 H new ATOM 0 HA ALA A 24 45.447 24.725 15.599 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.225 26.534 14.474 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.127 25.212 14.937 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.166 26.712 15.893 1.00 0.00 H new ATOM 374 N THR A 25 45.423 27.270 17.750 1.00 0.00 N ATOM 375 CA THR A 25 46.293 28.287 18.374 1.00 0.00 C ATOM 376 C THR A 25 47.502 27.627 19.009 1.00 0.00 C ATOM 377 O THR A 25 48.629 28.052 18.795 1.00 0.00 O ATOM 378 CB THR A 25 45.549 29.083 19.460 1.00 0.00 C ATOM 379 OG1 THR A 25 44.262 29.471 19.039 1.00 0.00 O ATOM 380 CG2 THR A 25 46.311 30.345 19.862 1.00 0.00 C ATOM 0 H THR A 25 44.490 27.220 18.159 1.00 0.00 H new ATOM 0 HA THR A 25 46.604 28.970 17.583 1.00 0.00 H new ATOM 0 HB THR A 25 45.470 28.411 20.314 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.821 29.972 19.756 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.752 30.878 20.631 1.00 0.00 H new ATOM 0 HG22 THR A 25 47.291 30.070 20.251 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.434 30.989 18.991 1.00 0.00 H new ATOM 388 N ASN A 26 47.300 26.547 19.770 1.00 0.00 N ATOM 389 CA ASN A 26 48.355 25.779 20.451 1.00 0.00 C ATOM 390 C ASN A 26 49.412 25.227 19.473 1.00 0.00 C ATOM 391 O ASN A 26 50.593 25.551 19.601 1.00 0.00 O ATOM 392 CB ASN A 26 47.695 24.692 21.321 1.00 0.00 C ATOM 393 CG ASN A 26 48.653 24.041 22.317 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.858 23.999 22.133 1.00 0.00 O ATOM 395 ND2 ASN A 26 48.155 23.510 23.416 1.00 0.00 N ATOM 0 H ASN A 26 46.368 26.168 19.936 1.00 0.00 H new ATOM 0 HA ASN A 26 48.920 26.444 21.104 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.861 25.132 21.867 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.280 23.921 20.672 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.775 23.072 24.097 1.00 0.00 H new ATOM 0 HD22 ASN A 26 47.149 23.537 23.585 1.00 0.00 H new ATOM 402 N THR A 27 48.969 24.424 18.497 1.00 0.00 N ATOM 403 CA THR A 27 49.766 23.716 17.487 1.00 0.00 C ATOM 404 C THR A 27 50.577 24.633 16.546 1.00 0.00 C ATOM 405 O THR A 27 51.381 24.105 15.784 1.00 0.00 O ATOM 406 CB THR A 27 48.922 22.747 16.642 1.00 0.00 C ATOM 407 OG1 THR A 27 47.803 23.393 16.079 1.00 0.00 O ATOM 408 CG2 THR A 27 48.405 21.554 17.452 1.00 0.00 C ATOM 0 H THR A 27 47.972 24.239 18.385 1.00 0.00 H new ATOM 0 HA THR A 27 50.483 23.151 18.083 1.00 0.00 H new ATOM 0 HB THR A 27 49.593 22.390 15.860 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.135 23.558 16.777 1.00 0.00 H new ATOM 0 HG21 THR A 27 47.816 20.903 16.806 1.00 0.00 H new ATOM 0 HG22 THR A 27 49.249 20.996 17.857 1.00 0.00 H new ATOM 0 HG23 THR A 27 47.781 21.913 18.271 1.00 0.00 H new ATOM 416 N GLY A 28 50.437 25.963 16.623 1.00 0.00 N ATOM 417 CA GLY A 28 51.202 26.910 15.816 1.00 0.00 C ATOM 418 C GLY A 28 51.835 28.059 16.609 1.00 0.00 C ATOM 419 O GLY A 28 53.012 28.362 16.439 1.00 0.00 O ATOM 0 H GLY A 28 49.778 26.413 17.258 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.991 26.368 15.294 1.00 0.00 H new ATOM 0 HA3 GLY A 28 50.546 27.330 15.054 1.00 0.00 H new ATOM 423 N SER A 29 51.058 28.714 17.478 1.00 0.00 N ATOM 424 CA SER A 29 51.470 29.865 18.305 1.00 0.00 C ATOM 425 C SER A 29 51.579 29.591 19.813 1.00 0.00 C ATOM 426 O SER A 29 52.003 30.474 20.547 1.00 0.00 O ATOM 427 CB SER A 29 50.506 31.025 18.083 1.00 0.00 C ATOM 428 OG SER A 29 50.303 31.321 16.712 1.00 0.00 O ATOM 0 H SER A 29 50.085 28.450 17.635 1.00 0.00 H new ATOM 0 HA SER A 29 52.481 30.102 17.974 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.547 30.787 18.544 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.890 31.911 18.587 1.00 0.00 H new ATOM 0 HG SER A 29 49.676 32.070 16.628 1.00 0.00 H new ATOM 434 N GLY A 30 51.251 28.385 20.293 1.00 0.00 N ATOM 435 CA GLY A 30 51.283 28.059 21.728 1.00 0.00 C ATOM 436 C GLY A 30 52.431 27.184 22.206 1.00 0.00 C ATOM 437 O GLY A 30 52.925 27.420 23.304 1.00 0.00 O ATOM 0 H GLY A 30 50.956 27.608 19.701 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.312 28.994 22.288 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.347 27.562 21.985 1.00 0.00 H new ATOM 441 N THR A 31 52.851 26.163 21.438 1.00 0.00 N ATOM 442 CA THR A 31 53.965 25.258 21.826 1.00 0.00 C ATOM 443 C THR A 31 55.205 25.220 20.908 1.00 0.00 C ATOM 444 O THR A 31 56.308 25.348 21.452 1.00 0.00 O ATOM 445 CB THR A 31 53.472 23.838 22.179 1.00 0.00 C ATOM 446 OG1 THR A 31 52.474 23.373 21.305 1.00 0.00 O ATOM 447 CG2 THR A 31 52.879 23.790 23.588 1.00 0.00 C ATOM 0 H THR A 31 52.435 25.937 20.535 1.00 0.00 H new ATOM 0 HA THR A 31 54.346 25.740 22.727 1.00 0.00 H new ATOM 0 HB THR A 31 54.356 23.205 22.099 1.00 0.00 H new ATOM 0 HG1 THR A 31 51.592 23.609 21.661 1.00 0.00 H new ATOM 0 HG21 THR A 31 52.541 22.777 23.806 1.00 0.00 H new ATOM 0 HG22 THR A 31 53.639 24.083 24.313 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.034 24.476 23.651 1.00 0.00 H new ATOM 455 N PRO A 32 55.116 25.145 19.557 1.00 0.00 N ATOM 456 CA PRO A 32 56.302 25.129 18.683 1.00 0.00 C ATOM 457 C PRO A 32 57.087 26.462 18.663 1.00 0.00 C ATOM 458 O PRO A 32 58.215 26.464 18.175 1.00 0.00 O ATOM 459 CB PRO A 32 55.782 24.823 17.262 1.00 0.00 C ATOM 460 CG PRO A 32 54.393 24.211 17.500 1.00 0.00 C ATOM 461 CD PRO A 32 53.918 24.976 18.730 1.00 0.00 C ATOM 0 HA PRO A 32 57.003 24.384 19.059 1.00 0.00 H new ATOM 0 HB2 PRO A 32 55.722 25.727 16.656 1.00 0.00 H new ATOM 0 HB3 PRO A 32 56.439 24.130 16.737 1.00 0.00 H new ATOM 0 HG2 PRO A 32 53.731 24.358 16.647 1.00 0.00 H new ATOM 0 HG3 PRO A 32 54.445 23.138 17.682 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.489 25.940 18.454 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.144 24.424 19.264 1.00 0.00 H new HETATM 469 N NH2 A 33 56.490 27.596 19.096 1.00 0.00 N TER 472 NH2 A 33